4-tert-butyl-1-[2-(2,4-difluorophenyl)-2-oxoethyl]pyrrolidin-2-one

C16H19F2NO2 — CID 104512276

IUPAC4-tert-butyl-1-[2-(2,4-difluorophenyl)-2-oxoethyl]pyrrolidin-2-one
SMILESCC(C)(C)C1CC(=O)N(CC(=O)c2ccc(F)cc2F)C1
InChIInChI=1S/C16H19F2NO2/c1-16(2,3)10-6-15(21)19(8-10)9-14(20)12-5-4-11(17)7-13(12)18/h4-5,7,10H,6,8-9H2,1-3H3
InChIKeyCXBCMFZRJCHTQU-UHFFFAOYSA-N
MW295.33 g/mol
LogP3.04
Rot. Bonds3

About 4-tert-butyl-1-[2-(2,4-difluorophenyl)-2-oxoethyl]pyrrolidin-2-one

4-tert-butyl-1-[2-(2,4-difluorophenyl)-2-oxoethyl]pyrrolidin-2-one (PubChem CID 104512276) has the molecular formula C16H19F2NO2 and a molecular weight of 295.33 g/mol. Its IUPAC name is 4-tert-butyl-1-[2-(2,4-difluorophenyl)-2-oxoethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-tert-butyl-1-[2-(2,4-difluorophenyl)-2-oxoethyl]pyrrolidin-2-one
PubChem CID104512276
Molecular FormulaC16H19F2NO2
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name4-tert-butyl-1-[2-(2,4-difluorophenyl)-2-oxoethyl]pyrrolidin-2-one
SMILESCC(C)(C)C1CC(=O)N(CC(=O)c2ccc(F)cc2F)C1
InChIInChI=1S/C16H19F2NO2/c1-16(2,3)10-6-15(21)19(8-10)9-14(20)12-5-4-11(17)7-13(12)18/h4-5,7,10H,6,8-9H2,1-3H3
InChIKeyCXBCMFZRJCHTQU-UHFFFAOYSA-N
XLogP3.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-tert-butyl-1-[2-(2-fluorophenyl)-2-oxoethyl]pyrrolidin-2-one
CID 104512277
4-tert-butyl-1-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidin-2-one
CID 104512255
2-(4-tert-butylpiperidin-1-yl)-1-(2,4-difluorophenyl)ethanone
CID 62091099
4-tert-butyl-1-[3-(4-fluorophenyl)-3-oxopropyl]pyrrolidin-2-one
CID 104512227
1-[2-(2,4-difluorophenyl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione
CID 62017862
1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-4-methylpyrrolidin-2-one
CID 63102449
1-(2,4-difluorophenyl)-2-(3-hydroxypyrrolidin-1-yl)ethanone
CID 62942450
1-(2,4-difluorophenyl)-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 63763175
1-(2,4-difluorophenyl)-2-piperidin-1-ylethanone
CID 43227135
2-(4-aminopiperidin-1-yl)-1-(2,4-difluorophenyl)ethanone
CID 62029010
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(2,4-difluorophenyl)ethanone
CID 43228924
2-cyclopentylsulfanyl-1-(2,4-difluorophenyl)ethanone
CID 55178865

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[2-(2,4-difluorophenyl)-2-oxoethyl]pyrrolidin-2-one?
The IUPAC name of 4-tert-butyl-1-[2-(2,4-difluorophenyl)-2-oxoethyl]pyrrolidin-2-one (CID 104512276) is 4-tert-butyl-1-[2-(2,4-difluorophenyl)-2-oxoethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-tert-butyl-1-[2-(2,4-difluorophenyl)-2-oxoethyl]pyrrolidin-2-one?
The canonical SMILES for 4-tert-butyl-1-[2-(2,4-difluorophenyl)-2-oxoethyl]pyrrolidin-2-one is CC(C)(C)C1CC(=O)N(CC(=O)c2ccc(F)cc2F)C1.
What is the InChIKey of 4-tert-butyl-1-[2-(2,4-difluorophenyl)-2-oxoethyl]pyrrolidin-2-one?
The InChIKey is CXBCMFZRJCHTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO2/c1-16(2,3)10-6-15(21)19(8-10)9-14(20)12-5-4-11(17)7-13(12)18/h4-5,7,10H,6,8-9H2,1-3H3.
What are the key properties of 4-tert-butyl-1-[2-(2,4-difluorophenyl)-2-oxoethyl]pyrrolidin-2-one?
4-tert-butyl-1-[2-(2,4-difluorophenyl)-2-oxoethyl]pyrrolidin-2-one has a molecular weight of 295.33 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[2-(2,4-difluorophenyl)-2-oxoethyl]pyrrolidin-2-one is sourced from PubChem (CID 104512276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).